#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202512
loop_
_publ_author_name
'You, Zhong-Lu'
'Lin, Yong-Shan'
'Liu, Wei-Sheng'
'Tan, Min-Yu'
'Zhu, Hai-Liang'
_publ_section_title
;
 Bis[2-(cyclopropyliminomethyl)phenolato]zinc(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1025
_journal_page_last               m1027
_journal_paper_doi               10.1107/S1600536803023109
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C10 H10 N O)2]'
_chemical_formula_moiety         'C20 H20 N2 O2 Zn'
_chemical_formula_sum            'C20 H20 N2 O2 Zn'
_chemical_formula_weight         385.75
_chemical_name_systematic
;
Bis{2-[(cyclopropylimino)methyl]phenolato}zinc(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.473(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.99(2)
_cell_length_b                   9.862(9)
_cell_length_c                   19.276(17)
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.032
_cell_measurement_theta_min      2.312
_cell_volume                     3723(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9558
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.358
_refine_ls_abs_structure_details 'Flack (1983); 786 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0889P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                3750
_reflns_number_total             6279
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6282.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2202512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.15137(5) 0.74189(8) 0.98021(6) 0.0584(3) Uani d . 1 . . Zn
Zn2 0.83165(5) 0.47991(9) 0.67704(7) 0.0607(3) Uani d . 1 . . Zn
N1 0.2510(3) 0.7810(6) 1.0852(4) 0.0532(16) Uani d . 1 . . N
N2 0.1161(3) 0.5510(7) 0.9488(5) 0.0576(17) Uani d . 1 . . N
N3 0.8326(3) 0.6709(6) 0.7136(4) 0.0564(17) Uani d . 1 . . N
N4 0.8339(4) 0.4403(7) 0.5771(5) 0.0655(19) Uani d . 1 . . N
O1 0.1211(3) 0.8579(6) 1.0229(4) 0.0700(16) Uani d . 1 . . O
O2 0.1191(3) 0.7851(6) 0.8588(5) 0.0798(18) Uani d . 1 . . O
O3 0.7464(3) 0.4314(6) 0.6348(5) 0.0784(18) Uani d . 1 . . O
O4 0.9065(3) 0.3672(6) 0.7734(4) 0.0734(16) Uani d . 1 . . O
C1 0.0849(4) 0.5024(9) 0.8641(6) 0.065(2) Uani d . 1 . . C
H1 0.0684 0.4143 0.8527 0.078 Uiso calc R 1 . . H
C2 0.0724(4) 0.5664(9) 0.7863(6) 0.060(2) Uani d . 1 . . C
C3 0.0897(5) 0.7039(9) 0.7868(7) 0.068(3) Uani d . 1 . . C
C4 0.0754(6) 0.7463(15) 0.7058(7) 0.110(4) Uani d . 1 . . C
H4 0.0872 0.8344 0.7047 0.133 Uiso calc R 1 . . H
C5 0.0458(8) 0.6677(19) 0.6294(10) 0.146(6) Uani d . 1 . . C
H5 0.0389 0.7008 0.5782 0.175 Uiso calc R 1 . . H
C6 0.0255(7) 0.5386(19) 0.6264(9) 0.143(6) Uani d . 1 . . C
H6 0.0020 0.4860 0.5716 0.172 Uiso calc R 1 . . H
C7 0.0404(4) 0.4876(13) 0.7059(6) 0.090(3) Uani d . 1 . . C
H7 0.0286 0.3986 0.7052 0.108 Uiso calc R 1 . . H
C8 0.1229(5) 0.4678(10) 1.0164(6) 0.076(3) Uani d . 1 . . C
H8 0.1080 0.3734 0.9969 0.091 Uiso calc R 1 . . H
C9 0.1823(7) 0.4890(14) 1.1204(7) 0.104(3) Uani d . 1 . . C
H9A 0.2033 0.4095 1.1612 0.125 Uiso calc R 1 . . H
H9B 0.2137 0.5618 1.1394 0.125 Uiso calc R 1 . . H
C10 0.1140(8) 0.5260(13) 1.0778(9) 0.111(4) Uani d . 1 . . C
H10A 0.1032 0.6217 1.0707 0.133 Uiso calc R 1 . . H
H10B 0.0928 0.4695 1.0925 0.133 Uiso calc R 1 . . H
C11 0.2704(4) 0.8753(8) 1.1459(6) 0.060(2) Uani d . 1 . . C
H11 0.3172 0.8905 1.1926 0.072 Uiso calc R 1 . . H
C12 0.2300(4) 0.9603(8) 1.1518(5) 0.0539(19) Uani d . 1 . . C
C13 0.1587(5) 0.9462(8) 1.0925(6) 0.058(2) Uani d . 1 . . C
C14 0.1275(6) 1.0319(10) 1.1118(7) 0.084(3) Uani d . 1 . . C
H14 0.0811 1.0229 1.0762 0.101 Uiso calc R 1 . . H
C15 0.1652(8) 1.1295(11) 1.1831(9) 0.095(4) Uani d . 1 . . C
H15 0.1430 1.1888 1.1917 0.114 Uiso calc R 1 . . H
C16 0.2339(7) 1.1402(10) 1.2406(8) 0.090(3) Uani d . 1 . . C
H16 0.2588 1.2027 1.2903 0.108 Uiso calc R 1 . . H
C17 0.2659(5) 1.0586(8) 1.2247(6) 0.069(2) Uani d . 1 . . C
H17 0.3127 1.0680 1.2630 0.083 Uiso calc R 1 . . H
C18 0.3019(4) 0.7143(9) 1.0942(7) 0.073(3) Uani d . 1 . . C
H18 0.3493 0.7348 1.1524 0.088 Uiso calc R 1 . . H
C19 0.2898(6) 0.6849(12) 1.0083(9) 0.097(3) Uani d . 1 . . C
H19A 0.2465 0.7132 0.9469 0.117 Uiso calc R 1 . . H
H19B 0.3284 0.6908 1.0142 0.117 Uiso calc R 1 . . H
C20 0.2889(5) 0.5733(12) 1.0576(9) 0.101(4) Uani d . 1 . . C
H20A 0.3270 0.5105 1.0940 0.122 Uiso calc R 1 . . H
H20B 0.2451 0.5329 1.0266 0.122 Uiso calc R 1 . . H
C21 0.7802(4) 0.7168(8) 0.6968(5) 0.057(2) Uani d . 1 . . C
H21 0.7842 0.8053 0.7167 0.069 Uiso calc R 1 . . H
C22 0.7173(4) 0.6509(9) 0.6520(6) 0.060(2) Uani d . 1 . . C
C23 0.7048(4) 0.5124(10) 0.6259(6) 0.070(3) Uani d . 1 . . C
C24 0.6408(5) 0.4618(14) 0.5887(8) 0.106(4) Uani d . 1 . . C
H24 0.6290 0.3727 0.5669 0.127 Uiso calc R 1 . . H
C25 0.5964(6) 0.5382(19) 0.5836(11) 0.131(5) Uani d . 1 . . C
H25 0.5570 0.4985 0.5631 0.157 Uiso calc R 1 . . H
C26 0.6089(6) 0.6728(19) 0.6083(9) 0.116(4) Uani d . 1 . . C
H26 0.5776 0.7261 0.6020 0.139 Uiso calc R 1 . . H
C27 0.6702(5) 0.7270(13) 0.6433(6) 0.084(3) Uani d . 1 . . C
H27 0.6798 0.8177 0.6614 0.101 Uiso calc R 1 . . H
C28 0.8916(4) 0.7568(10) 0.7599(6) 0.078(3) Uani d . 1 . . C
H28 0.8858 0.8517 0.7682 0.094 Uiso calc R 1 . . H
C29 0.9351(6) 0.7351(12) 0.7411(9) 0.099(3) Uani d . 1 . . C
H29A 0.9241 0.6600 0.7000 0.119 Uiso calc R 1 . . H
H29B 0.9537 0.8144 0.7360 0.119 Uiso calc R 1 . . H
C30 0.9597(5) 0.7038(13) 0.8332(9) 0.104(4) Uani d . 1 . . C
H30A 0.9645 0.6089 0.8501 0.124 Uiso calc R 1 . . H
H30B 0.9941 0.7632 0.8861 0.124 Uiso calc R 1 . . H
C31 0.8725(4) 0.3456(9) 0.5902(6) 0.069(2) Uani d . 1 . . C
H31 0.8693 0.3288 0.5397 0.083 Uiso calc R 1 . . H
C32 0.9209(4) 0.2616(8) 0.6754(6) 0.061(2) Uani d . 1 . . C
C33 0.9344(4) 0.2772(7) 0.7580(6) 0.058(2) Uani d . 1 . . C
C34 0.9846(5) 0.1869(10) 0.8358(7) 0.079(3) Uani d . 1 . . C
H34 0.9961 0.1931 0.8935 0.094 Uiso calc R 1 . . H
C35 1.0159(5) 0.0904(11) 0.8239(11) 0.101(4) Uani d . 1 . . C
H35 1.0473 0.0310 0.8739 0.121 Uiso calc R 1 . . H
C36 1.0021(6) 0.0798(12) 0.7412(11) 0.104(4) Uani d . 1 . . C
H36 1.0252 0.0182 0.7355 0.125 Uiso calc R 1 . . H
C37 0.9540(5) 0.1617(9) 0.6690(8) 0.081(3) Uani d . 1 . . C
H37 0.9420 0.1513 0.6110 0.097 Uiso calc R 1 . . H
C38 0.7906(5) 0.5095(9) 0.4856(7) 0.085(3) Uani d . 1 . . C
H38 0.7985 0.4872 0.4444 0.103 Uiso calc R 1 . . H
C39 0.7694(7) 0.6470(13) 0.4794(8) 0.106(4) Uani d . 1 . . C
H39A 0.7654 0.7086 0.4365 0.127 Uiso calc R 1 . . H
H39B 0.7851 0.6884 0.5373 0.127 Uiso calc R 1 . . H
C40 0.7193(6) 0.5366(12) 0.4365(7) 0.108(4) Uani d . 1 . . C
H40A 0.7045 0.5096 0.4683 0.130 Uiso calc R 1 . . H
H40B 0.6847 0.5298 0.3674 0.130 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 115.5(3) y
O1 Zn1 N1 97.2(3) y
O2 Zn1 N1 111.2(3) y
O1 Zn1 N2 116.2(3) y
O2 Zn1 N2 96.8(3) y
N1 Zn1 N2 121.0(3) y
O3 Zn2 O4 115.6(3) y
O3 Zn2 N3 96.1(3) y
O4 Zn2 N3 117.3(3) y
O3 Zn2 N4 111.5(3) y
O4 Zn2 N4 96.4(3) y
N3 Zn2 N4 121.2(3) y
C11 N1 C18 117.8(7) ?
C11 N1 Zn1 118.9(6) ?
C18 N1 Zn1 123.2(5) ?
C1 N2 C8 119.4(8) ?
C1 N2 Zn1 119.0(6) ?
C8 N2 Zn1 121.5(6) ?
C21 N3 C28 119.9(7) ?
C21 N3 Zn2 119.5(5) ?
C28 N3 Zn2 120.6(6) ?
C31 N4 C38 116.5(8) ?
C31 N4 Zn2 120.5(6) ?
C38 N4 Zn2 122.9(6) ?
C13 O1 Zn1 125.8(5) ?
C3 O2 Zn1 127.1(5) ?
C23 O3 Zn2 126.0(5) ?
C33 O4 Zn2 124.1(5) ?
N2 C1 C2 128.9(8) ?
N2 C1 H1 115.5 ?
C2 C1 H1 115.5 ?
C7 C2 C3 119.4(9) ?
C7 C2 C1 116.1(9) ?
C3 C2 C1 124.5(8) ?
O2 C3 C4 120.6(10) ?
O2 C3 C2 123.3(8) ?
C4 C3 C2 116.1(10) ?
C5 C4 C3 123.8(14) ?
C5 C4 H4 118.1 ?
C3 C4 H4 118.1 ?
C4 C5 C6 120.3(13) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C5 C6 C7 119.2(12) ?
C5 C6 H6 120.4 ?
C7 C6 H6 120.4 ?
C2 C7 C6 121.2(12) ?
C2 C7 H7 119.4 ?
C6 C7 H7 119.4 ?
N2 C8 C10 120.9(9) ?
N2 C8 C9 119.1(8) ?
C10 C8 C9 58.9(8) ?
N2 C8 H8 115.4 ?
C10 C8 H8 115.4 ?
C9 C8 H8 115.4 ?
C10 C9 C8 60.2(7) ?
C10 C9 H9A 117.8 ?
C8 C9 H9A 117.8 ?
C10 C9 H9B 117.8 ?
C8 C9 H9B 117.8 ?
H9A C9 H9B 114.9 ?
C9 C10 C8 60.9(7) ?
C9 C10 H10A 117.7 ?
C8 C10 H10A 117.7 ?
C9 C10 H10B 117.7 ?
C8 C10 H10B 117.7 ?
H10A C10 H10B 114.8 ?
N1 C11 C12 129.3(8) ?
N1 C11 H11 115.4 ?
C12 C11 H11 115.4 ?
C17 C12 C13 119.6(7) ?
C17 C12 C11 116.2(8) ?
C13 C12 C11 124.2(7) ?
O1 C13 C14 119.1(8) ?
O1 C13 C12 123.9(7) ?
C14 C13 C12 117.0(8) ?
C15 C14 C13 120.9(10) ?
C15 C14 H14 119.6 ?
C13 C14 H14 119.6 ?
C16 C15 C14 121.3(10) ?
C16 C15 H15 119.4 ?
C14 C15 H15 119.4 ?
C15 C16 C17 119.4(10) ?
C15 C16 H16 120.3 ?
C17 C16 H16 120.3 ?
C16 C17 C12 121.6(9) ?
C16 C17 H17 119.2 ?
C12 C17 H17 119.2 ?
N1 C18 C19 120.2(8) ?
N1 C18 C20 118.7(8) ?
C19 C18 C20 59.2(7) ?
N1 C18 H18 115.7 ?
C19 C18 H18 115.7 ?
C20 C18 H18 115.7 ?
C20 C19 C18 60.7(7) ?
C20 C19 H19A 117.7 ?
C18 C19 H19A 117.7 ?
C20 C19 H19B 117.7 ?
C18 C19 H19B 117.7 ?
H19A C19 H19B 114.8 ?
C19 C20 C18 60.1(7) ?
C19 C20 H20A 117.8 ?
C18 C20 H20A 117.8 ?
C19 C20 H20B 117.8 ?
C18 C20 H20B 117.8 ?
H20A C20 H20B 114.9 ?
N3 C21 C22 129.2(8) ?
N3 C21 H21 115.4 ?
C22 C21 H21 115.4 ?
C27 C22 C23 120.5(9) ?
C27 C22 C21 116.0(9) ?
C23 C22 C21 123.2(8) ?
O3 C23 C22 125.4(8) ?
O3 C23 C24 119.5(9) ?
C22 C23 C24 115.1(10) ?
C25 C24 C23 122.9(13) ?
C25 C24 H24 118.6 ?
C23 C24 H24 118.6 ?
C24 C25 C26 121.2(13) ?
C24 C25 H25 119.4 ?
C26 C25 H25 119.4 ?
C25 C26 C27 117.8(12) ?
C25 C26 H26 121.1 ?
C27 C26 H26 121.1 ?
C22 C27 C26 122.4(12) ?
C22 C27 H27 118.8 ?
C26 C27 H27 118.8 ?
C30 C28 N3 120.9(9) ?
C30 C28 C29 59.3(7) ?
N3 C28 C29 119.4(8) ?
C30 C28 H28 115.3 ?
N3 C28 H28 115.3 ?
C29 C28 H28 115.3 ?
C30 C29 C28 59.6(7) ?
C30 C29 H29A 117.8 ?
C28 C29 H29A 117.8 ?
C30 C29 H29B 117.8 ?
C28 C29 H29B 117.8 ?
H29A C29 H29B 115.0 ?
C28 C30 C29 61.1(7) ?
C28 C30 H30A 117.7 ?
C29 C30 H30A 117.7 ?
C28 C30 H30B 117.7 ?
C29 C30 H30B 117.7 ?
H30A C30 H30B 114.8 ?
N4 C31 C32 127.4(9) ?
N4 C31 H31 116.3 ?
C32 C31 H31 116.3 ?
C33 C32 C37 120.5(8) ?
C33 C32 C31 123.9(8) ?
C37 C32 C31 115.6(9) ?
O4 C33 C32 126.6(7) ?
O4 C33 C34 117.1(9) ?
C32 C33 C34 116.3(9) ?
C35 C34 C33 119.7(10) ?
C35 C34 H34 120.2 ?
C33 C34 H34 120.2 ?
C36 C35 C34 122.2(11) ?
C36 C35 H35 118.9 ?
C34 C35 H35 118.9 ?
C37 C36 C35 117.3(12) ?
C37 C36 H36 121.3 ?
C35 C36 H36 121.3 ?
C36 C37 C32 123.8(11) ?
C36 C37 H37 118.1 ?
C32 C37 H37 118.1 ?
C39 C38 N4 119.0(9) ?
C39 C38 C40 60.5(7) ?
N4 C38 C40 118.1(9) ?
C39 C38 H38 115.9 ?
N4 C38 H38 115.9 ?
C40 C38 H38 115.9 ?
C38 C39 C40 60.7(8) ?
C38 C39 H39A 117.7 ?
C40 C39 H39A 117.7 ?
C38 C39 H39B 117.7 ?
C40 C39 H39B 117.7 ?
H39A C39 H39B 114.8 ?
C38 C40 C39 58.8(7) ?
C38 C40 H40A 117.9 ?
C39 C40 H40A 117.9 ?
C38 C40 H40B 117.9 ?
C39 C40 H40B 117.9 ?
H40A C40 H40B 115.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.892(6) y
Zn1 O2 . 1.901(7) y
Zn1 N1 . 1.996(6) y
Zn1 N2 . 2.006(7) y
Zn2 O3 . 1.899(6) y
Zn2 O4 . 1.898(6) y
Zn2 N3 . 2.005(7) y
Zn2 N4 . 2.006(7) y
N1 C11 . 1.290(10) ?
N1 C18 . 1.424(10) ?
N2 C1 . 1.308(10) ?
N2 C8 . 1.442(11) ?
N3 C21 . 1.296(9) ?
N3 C28 . 1.447(10) ?
N4 C31 . 1.288(10) ?
N4 C38 . 1.451(11) ?
O1 C13 . 1.310(10) ?
O2 C3 . 1.296(10) ?
O3 C23 . 1.289(10) ?
O4 C33 . 1.322(10) ?
C1 C2 . 1.439(12) ?
C1 H1 . 0.93 ?
C2 C7 . 1.382(12) ?
C2 C3 . 1.432(12) ?
C3 C4 . 1.391(13) ?
C4 C5 . 1.337(18) ?
C4 H4 . 0.93 ?
C5 C6 . 1.372(19) ?
C5 H5 . 0.93 ?
C6 C7 . 1.383(16) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 C10 . 1.475(14) ?
C8 C9 . 1.486(13) ?
C8 H8 . 0.98 ?
C9 C10 . 1.456(16) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.442(10) ?
C11 H11 . 0.93 ?
C12 C17 . 1.407(11) ?
C12 C13 . 1.414(11) ?
C13 C14 . 1.411(12) ?
C14 C15 . 1.388(15) ?
C14 H14 . 0.93 ?
C15 C16 . 1.361(15) ?
C15 H15 . 0.93 ?
C16 C17 . 1.360(13) ?
C16 H16 . 0.93 ?
C17 H17 . 0.93 ?
C18 C19 . 1.478(13) ?
C18 C20 . 1.488(13) ?
C18 H18 . 0.98 ?
C19 C20 . 1.465(15) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 C22 . 1.428(11) ?
C21 H21 . 0.93 ?
C22 C27 . 1.383(12) ?
C22 C23 . 1.414(12) ?
C23 C24 . 1.430(12) ?
C24 C25 . 1.361(17) ?
C24 H24 . 0.93 ?
C25 C26 . 1.372(18) ?
C25 H25 . 0.93 ?
C26 C27 . 1.393(16) ?
C26 H26 . 0.93 ?
C27 H27 . 0.93 ?
C28 C30 . 1.440(13) ?
C28 C29 . 1.463(13) ?
C28 H28 . 0.98 ?
C29 C30 . 1.436(15) ?
C29 H29A . 0.97 ?
C29 H29B . 0.97 ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
C31 C32 . 1.462(11) ?
C31 H31 . 0.93 ?
C32 C33 . 1.376(12) ?
C32 C37 . 1.393(12) ?
C33 C34 . 1.443(12) ?
C34 C35 . 1.391(14) ?
C34 H34 . 0.93 ?
C35 C36 . 1.368(16) ?
C35 H35 . 0.93 ?
C36 C37 . 1.338(14) ?
C36 H36 . 0.93 ?
C37 H37 . 0.93 ?
C38 C39 . 1.444(14) ?
C38 C40 . 1.471(15) ?
C38 H38 . 0.98 ?
C39 C40 . 1.469(16) ?
C39 H39A . 0.97 ?
C39 H39B . 0.97 ?
C40 H40A . 0.97 ?
C40 H40B . 0.97 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 Zn1 N1 C11 -6.6(6)
O2 Zn1 N1 C11 114.4(6)
N2 Zn1 N1 C11 -133.2(6)
O1 Zn1 N1 C18 176.4(6)
O2 Zn1 N1 C18 -62.6(7)
N2 Zn1 N1 C18 49.9(7)
O1 Zn1 N2 C1 125.0(6)
O2 Zn1 N2 C1 2.1(6)
N1 Zn1 N2 C1 -117.7(6)
O1 Zn1 N2 C8 -53.4(7)
O2 Zn1 N2 C8 -176.2(6)
N1 Zn1 N2 C8 64.0(7)
O3 Zn2 N3 C21 -4.2(6)
O4 Zn2 N3 C21 -127.1(6)
N4 Zn2 N3 C21 115.6(6)
O3 Zn2 N3 C28 174.7(6)
O4 Zn2 N3 C28 51.8(7)
N4 Zn2 N3 C28 -65.5(7)
O3 Zn2 N4 C31 -111.5(7)
O4 Zn2 N4 C31 9.3(7)
N3 Zn2 N4 C31 136.6(6)
O3 Zn2 N4 C38 65.1(7)
O4 Zn2 N4 C38 -174.1(7)
N3 Zn2 N4 C38 -46.8(8)
O2 Zn1 O1 C13 -108.8(6)
N1 Zn1 O1 C13 8.9(7)
N2 Zn1 O1 C13 138.8(6)
O1 Zn1 O2 C3 -128.7(7)
N1 Zn1 O2 C3 121.7(7)
N2 Zn1 O2 C3 -5.4(8)
O4 Zn2 O3 C23 131.3(7)
N3 Zn2 O3 C23 7.0(7)
N4 Zn2 O3 C23 -120.0(7)
O3 Zn2 O4 C33 105.6(6)
N3 Zn2 O4 C33 -142.0(6)
N4 Zn2 O4 C33 -11.9(6)
C8 N2 C1 C2 -179.9(8)
Zn1 N2 C1 C2 1.7(12)
N2 C1 C2 C7 177.3(8)
N2 C1 C2 C3 -3.9(14)
Zn1 O2 C3 C4 -173.0(8)
Zn1 O2 C3 C2 4.7(13)
C7 C2 C3 O2 179.2(9)
C1 C2 C3 O2 0.4(14)
C7 C2 C3 C4 -3.1(13)
C1 C2 C3 C4 178.2(9)
O2 C3 C4 C5 179.5(13)
C2 C3 C4 C5 1.7(18)
C3 C4 C5 C6 2(3)
C4 C5 C6 C7 -5(3)
C3 C2 C7 C6 0.8(16)
C1 C2 C7 C6 179.6(11)
C5 C6 C7 C2 3(2)
C1 N2 C8 C10 -139.7(10)
Zn1 N2 C8 C10 38.6(12)
C1 N2 C8 C9 151.1(10)
Zn1 N2 C8 C9 -30.5(12)
N2 C8 C9 C10 110.6(11)
N2 C8 C10 C9 -107.5(11)
C18 N1 C11 C12 178.3(8)
Zn1 N1 C11 C12 1.2(11)
N1 C11 C12 C17 -177.7(8)
N1 C11 C12 C13 5.2(13)
Zn1 O1 C13 C14 175.8(6)
Zn1 O1 C13 C12 -5.2(11)
C17 C12 C13 O1 179.9(7)
C11 C12 C13 O1 -3.1(12)
C17 C12 C13 C14 -1.1(11)
C11 C12 C13 C14 175.8(7)
O1 C13 C14 C15 -178.1(9)
C12 C13 C14 C15 2.9(13)
C13 C14 C15 C16 -4.2(16)
C14 C15 C16 C17 3.6(17)
C15 C16 C17 C12 -1.8(15)
C13 C12 C17 C16 0.6(13)
C11 C12 C17 C16 -176.6(8)
C11 N1 C18 C19 -137.2(9)
Zn1 N1 C18 C19 39.8(11)
C11 N1 C18 C20 153.7(9)
Zn1 N1 C18 C20 -29.3(12)
N1 C18 C19 C20 -107.5(10)
N1 C18 C20 C19 109.9(10)
C28 N3 C21 C22 179.6(8)
Zn2 N3 C21 C22 -1.5(11)
N3 C21 C22 C27 -179.5(8)
N3 C21 C22 C23 6.6(14)
Zn2 O3 C23 C22 -4.2(13)
Zn2 O3 C23 C24 177.0(7)
C27 C22 C23 O3 -177.1(8)
C21 C22 C23 O3 -3.5(14)
C27 C22 C23 C24 1.7(13)
C21 C22 C23 C24 175.4(8)
O3 C23 C24 C25 175.1(11)
C22 C23 C24 C25 -3.8(16)
C23 C24 C25 C26 5(2)
C24 C25 C26 C27 -3(2)
C23 C22 C27 C26 -0.5(14)
C21 C22 C27 C26 -174.6(9)
C25 C26 C27 C22 1.2(18)
C21 N3 C28 C30 138.0(10)
Zn2 N3 C28 C30 -40.9(12)
C21 N3 C28 C29 -152.2(9)
Zn2 N3 C28 C29 28.9(12)
N3 C28 C29 C30 -110.5(11)
N3 C28 C30 C29 108.1(11)
C38 N4 C31 C32 179.6(8)
Zn2 N4 C31 C32 -3.6(12)
N4 C31 C32 C33 -3.2(14)
N4 C31 C32 C37 177.0(8)
Zn2 O4 C33 C32 9.0(11)
Zn2 O4 C33 C34 -171.8(5)
C37 C32 C33 O4 -179.8(8)
C31 C32 C33 O4 0.4(13)
C37 C32 C33 C34 1.0(11)
C31 C32 C33 C34 -178.8(7)
O4 C33 C34 C35 -179.8(8)
C32 C33 C34 C35 -0.4(12)
C33 C34 C35 C36 1.8(15)
C34 C35 C36 C37 -3.6(18)
C35 C36 C37 C32 4.2(17)
C33 C32 C37 C36 -3.0(15)
C31 C32 C37 C36 176.8(10)
C31 N4 C38 C39 -153.6(10)
Zn2 N4 C38 C39 29.7(14)
C31 N4 C38 C40 136.4(9)
Zn2 N4 C38 C40 -40.4(11)
N4 C38 C39 C40 -107.8(12)
N4 C38 C40 C39 109.2(10)
